LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0500004 4.0500004 4.0500004 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.500004 40.500004 40.500004) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.500004 40.500004 40.500004) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66430.1449443721 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_820335782779_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.129 -13278.129 -13440 -13440 313.15 313.15 66430.145 66430.145 2602.6855 2602.6855 1000 -13135.605 -13135.605 -13297.626 -13297.626 313.44032 313.44032 66916.725 66916.725 665.3274 665.3274 Loop time of 21.5708 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.992 hours/ns, 46.359 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.166 | 21.166 | 21.166 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052415 | 0.052415 | 0.052415 | 0.0 | 0.24 Output | 0.00017191 | 0.00017191 | 0.00017191 | 0.0 | 0.00 Modify | 0.31014 | 0.31014 | 0.31014 | 0.0 | 1.44 Other | | 0.04226 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13135.605 -13135.605 -13297.626 -13297.626 313.44032 313.44032 66916.725 66916.725 665.3274 665.3274 2000 -13129.195 -13129.195 -13294.969 -13294.969 320.70041 320.70041 67063.611 67063.611 -1048.5301 -1048.5301 Loop time of 21.0534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.104 ns/day, 5.848 hours/ns, 47.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.697 | 20.697 | 20.697 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047236 | 0.047236 | 0.047236 | 0.0 | 0.22 Output | 0.00011785 | 0.00011785 | 0.00011785 | 0.0 | 0.00 Modify | 0.27314 | 0.27314 | 0.27314 | 0.0 | 1.30 Other | | 0.03612 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527698.0 ave 527698 max 527698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527698 Ave neighs/atom = 131.92450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13129.195 -13129.195 -13294.969 -13294.969 320.70041 320.70041 67063.611 67063.611 -1048.5301 -1048.5301 3000 -13139.372 -13139.372 -13298.458 -13298.458 307.76333 307.76333 67000.219 67000.219 -295.76032 -295.76032 Loop time of 21.4711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.024 ns/day, 5.964 hours/ns, 46.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.099 | 21.099 | 21.099 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048637 | 0.048637 | 0.048637 | 0.0 | 0.23 Output | 0.00013209 | 0.00013209 | 0.00013209 | 0.0 | 0.00 Modify | 0.28501 | 0.28501 | 0.28501 | 0.0 | 1.33 Other | | 0.03835 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526268.0 ave 526268 max 526268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526268 Ave neighs/atom = 131.56700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13139.372 -13139.372 -13298.458 -13298.458 307.76333 307.76333 67000.219 67000.219 -295.76032 -295.76032 4000 -13132.081 -13132.081 -13294.315 -13294.315 313.85161 313.85161 67020.169 67020.169 -188.76896 -188.76896 Loop time of 21.1858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.825 | 20.825 | 20.825 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047744 | 0.047744 | 0.047744 | 0.0 | 0.23 Output | 0.00013078 | 0.00013078 | 0.00013078 | 0.0 | 0.00 Modify | 0.27644 | 0.27644 | 0.27644 | 0.0 | 1.30 Other | | 0.03673 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526472.0 ave 526472 max 526472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526472 Ave neighs/atom = 131.61800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13132.081 -13132.081 -13294.315 -13294.315 313.85161 313.85161 67020.169 67020.169 -188.76896 -188.76896 5000 -13134.397 -13134.397 -13297.183 -13297.183 314.92147 314.92147 67008.427 67008.427 -294.50816 -294.50816 Loop time of 22.7184 on 1 procs for 1000 steps with 4000 atoms Performance: 3.803 ns/day, 6.311 hours/ns, 44.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.307 | 22.307 | 22.307 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052205 | 0.052205 | 0.052205 | 0.0 | 0.23 Output | 7.539e-05 | 7.539e-05 | 7.539e-05 | 0.0 | 0.00 Modify | 0.31691 | 0.31691 | 0.31691 | 0.0 | 1.39 Other | | 0.04201 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526212.0 ave 526212 max 526212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526212 Ave neighs/atom = 131.55300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.394163036517, Press = 129.026173789392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13134.397 -13134.397 -13297.183 -13297.183 314.92147 314.92147 67008.427 67008.427 -294.50816 -294.50816 6000 -13137.228 -13137.228 -13295.148 -13295.148 305.50758 305.50758 67005.121 67005.121 -480.25525 -480.25525 Loop time of 22.8897 on 1 procs for 1000 steps with 4000 atoms Performance: 3.775 ns/day, 6.358 hours/ns, 43.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.467 | 22.467 | 22.467 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052449 | 0.052449 | 0.052449 | 0.0 | 0.23 Output | 9.3244e-05 | 9.3244e-05 | 9.3244e-05 | 0.0 | 0.00 Modify | 0.32849 | 0.32849 | 0.32849 | 0.0 | 1.44 Other | | 0.04218 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526654.0 ave 526654 max 526654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526654 Ave neighs/atom = 131.66350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520944497742, Press = -18.6043507271289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13137.228 -13137.228 -13295.148 -13295.148 305.50758 305.50758 67005.121 67005.121 -480.25525 -480.25525 7000 -13132.652 -13132.652 -13296.933 -13296.933 317.81176 317.81176 66962.61 66962.61 427.02691 427.02691 Loop time of 22.9567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.764 ns/day, 6.377 hours/ns, 43.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.531 | 22.531 | 22.531 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05284 | 0.05284 | 0.05284 | 0.0 | 0.23 Output | 7.619e-05 | 7.619e-05 | 7.619e-05 | 0.0 | 0.00 Modify | 0.33025 | 0.33025 | 0.33025 | 0.0 | 1.44 Other | | 0.04283 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526494.0 ave 526494 max 526494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526494 Ave neighs/atom = 131.62350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31062922607, Press = 0.245918996239608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13132.652 -13132.652 -13296.933 -13296.933 317.81176 317.81176 66962.61 66962.61 427.02691 427.02691 8000 -13130.437 -13130.437 -13294.625 -13294.625 317.63351 317.63351 66998.392 66998.392 -234.8549 -234.8549 Loop time of 22.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 3.767 ns/day, 6.372 hours/ns, 43.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.512 | 22.512 | 22.512 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052632 | 0.052632 | 0.052632 | 0.0 | 0.23 Output | 8.6126e-05 | 8.6126e-05 | 8.6126e-05 | 0.0 | 0.00 Modify | 0.32993 | 0.32993 | 0.32993 | 0.0 | 1.44 Other | | 0.04267 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526866.0 ave 526866 max 526866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526866 Ave neighs/atom = 131.71650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.543780524941, Press = 0.713579755990372 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13130.437 -13130.437 -13294.625 -13294.625 317.63351 317.63351 66998.392 66998.392 -234.8549 -234.8549 9000 -13136.637 -13136.637 -13295.843 -13295.843 307.9963 307.9963 67025.729 67025.729 -419.77081 -419.77081 Loop time of 22.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 3.835 ns/day, 6.259 hours/ns, 44.382 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.112 | 22.112 | 22.112 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051717 | 0.051717 | 0.051717 | 0.0 | 0.23 Output | 0.00010303 | 0.00010303 | 0.00010303 | 0.0 | 0.00 Modify | 0.32434 | 0.32434 | 0.32434 | 0.0 | 1.44 Other | | 0.04298 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526470.0 ave 526470 max 526470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526470 Ave neighs/atom = 131.61750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.823426089484, Press = -3.31302674690189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13136.637 -13136.637 -13295.843 -13295.843 307.9963 307.9963 67025.729 67025.729 -419.77081 -419.77081 10000 -13137.784 -13137.784 -13296.924 -13296.924 307.86823 307.86823 66963.131 66963.131 192.18213 192.18213 Loop time of 22.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 3.778 ns/day, 6.352 hours/ns, 43.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.443 | 22.443 | 22.443 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052571 | 0.052571 | 0.052571 | 0.0 | 0.23 Output | 7.676e-05 | 7.676e-05 | 7.676e-05 | 0.0 | 0.00 Modify | 0.32869 | 0.32869 | 0.32869 | 0.0 | 1.44 Other | | 0.0424 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525916.0 ave 525916 max 525916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525916 Ave neighs/atom = 131.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.694765142148, Press = -4.0272146604205 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13137.784 -13137.784 -13296.924 -13296.924 307.86823 307.86823 66963.131 66963.131 192.18213 192.18213 11000 -13132.357 -13132.357 -13296.096 -13296.096 316.76455 316.76455 66922.824 66922.824 763.01256 763.01256 Loop time of 23.0202 on 1 procs for 1000 steps with 4000 atoms Performance: 3.753 ns/day, 6.395 hours/ns, 43.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.594 | 22.594 | 22.594 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052868 | 0.052868 | 0.052868 | 0.0 | 0.23 Output | 7.6167e-05 | 7.6167e-05 | 7.6167e-05 | 0.0 | 0.00 Modify | 0.33019 | 0.33019 | 0.33019 | 0.0 | 1.43 Other | | 0.04294 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526642.0 ave 526642 max 526642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526642 Ave neighs/atom = 131.66050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241667630763, Press = 2.48756422449817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13132.357 -13132.357 -13296.096 -13296.096 316.76455 316.76455 66922.824 66922.824 763.01256 763.01256 12000 -13135.857 -13135.857 -13297.383 -13297.383 312.48342 312.48342 66920.091 66920.091 823.98565 823.98565 Loop time of 23.125 on 1 procs for 1000 steps with 4000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.693 | 22.693 | 22.693 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053384 | 0.053384 | 0.053384 | 0.0 | 0.23 Output | 7.5693e-05 | 7.5693e-05 | 7.5693e-05 | 0.0 | 0.00 Modify | 0.33433 | 0.33433 | 0.33433 | 0.0 | 1.45 Other | | 0.04456 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526674.0 ave 526674 max 526674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526674 Ave neighs/atom = 131.66850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.280049051014, Press = 5.49808010414667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13135.857 -13135.857 -13297.383 -13297.383 312.48342 312.48342 66920.091 66920.091 823.98565 823.98565 13000 -13135.178 -13135.178 -13295.734 -13295.734 310.6055 310.6055 67097.959 67097.959 -1417.1564 -1417.1564 Loop time of 21.6838 on 1 procs for 1000 steps with 4000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.117 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.303 | 21.303 | 21.303 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04861 | 0.04861 | 0.04861 | 0.0 | 0.22 Output | 7.2121e-05 | 7.2121e-05 | 7.2121e-05 | 0.0 | 0.00 Modify | 0.29357 | 0.29357 | 0.29357 | 0.0 | 1.35 Other | | 0.03855 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527308.0 ave 527308 max 527308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527308 Ave neighs/atom = 131.82700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.52460990413, Press = 7.375910912632 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13135.178 -13135.178 -13295.734 -13295.734 310.6055 310.6055 67097.959 67097.959 -1417.1564 -1417.1564 14000 -13130.694 -13130.694 -13294.851 -13294.851 317.57193 317.57193 67080.717 67080.717 -1214.3063 -1214.3063 Loop time of 21.8754 on 1 procs for 1000 steps with 4000 atoms Performance: 3.950 ns/day, 6.077 hours/ns, 45.713 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.485 | 21.485 | 21.485 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049627 | 0.049627 | 0.049627 | 0.0 | 0.23 Output | 9.7574e-05 | 9.7574e-05 | 9.7574e-05 | 0.0 | 0.00 Modify | 0.30172 | 0.30172 | 0.30172 | 0.0 | 1.38 Other | | 0.03903 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525990.0 ave 525990 max 525990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525990 Ave neighs/atom = 131.49750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.593804857452, Press = 1.17883542093878 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13130.694 -13130.694 -13294.851 -13294.851 317.57193 317.57193 67080.717 67080.717 -1214.3063 -1214.3063 15000 -13138.693 -13138.693 -13296.692 -13296.692 305.65978 305.65978 67005.532 67005.532 -405.03527 -405.03527 Loop time of 20.9089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.132 ns/day, 5.808 hours/ns, 47.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.55 | 20.55 | 20.55 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04689 | 0.04689 | 0.04689 | 0.0 | 0.22 Output | 6.0688e-05 | 6.0688e-05 | 6.0688e-05 | 0.0 | 0.00 Modify | 0.27652 | 0.27652 | 0.27652 | 0.0 | 1.32 Other | | 0.03489 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526160.0 ave 526160 max 526160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526160 Ave neighs/atom = 131.54000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.646072455179, Press = -0.256094392039173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13138.693 -13138.693 -13296.692 -13296.692 305.65978 305.65978 67005.532 67005.532 -405.03527 -405.03527 16000 -13134.329 -13134.329 -13297.034 -13297.034 314.76481 314.76481 67011.459 67011.459 -357.02257 -357.02257 Loop time of 20.9568 on 1 procs for 1000 steps with 4000 atoms Performance: 4.123 ns/day, 5.821 hours/ns, 47.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.598 | 20.598 | 20.598 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046863 | 0.046863 | 0.046863 | 0.0 | 0.22 Output | 7.5054e-05 | 7.5054e-05 | 7.5054e-05 | 0.0 | 0.00 Modify | 0.27708 | 0.27708 | 0.27708 | 0.0 | 1.32 Other | | 0.03501 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526342.0 ave 526342 max 526342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526342 Ave neighs/atom = 131.58550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.591418346338, Press = -0.23699807174204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13134.329 -13134.329 -13297.034 -13297.034 314.76481 314.76481 67011.459 67011.459 -357.02257 -357.02257 17000 -13136.508 -13136.508 -13298.907 -13298.907 314.17308 314.17308 66960.265 66960.265 149.2566 149.2566 Loop time of 22.0423 on 1 procs for 1000 steps with 4000 atoms Performance: 3.920 ns/day, 6.123 hours/ns, 45.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.648 | 21.648 | 21.648 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049808 | 0.049808 | 0.049808 | 0.0 | 0.23 Output | 7.341e-05 | 7.341e-05 | 7.341e-05 | 0.0 | 0.00 Modify | 0.30542 | 0.30542 | 0.30542 | 0.0 | 1.39 Other | | 0.03931 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526312.0 ave 526312 max 526312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526312 Ave neighs/atom = 131.57800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385020882527, Press = -2.18633824024344 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13136.508 -13136.508 -13298.907 -13298.907 314.17308 314.17308 66960.265 66960.265 149.2566 149.2566 18000 -13130.969 -13130.969 -13298.063 -13298.063 323.25539 323.25539 66837.69 66837.69 2065.2035 2065.2035 Loop time of 20.9104 on 1 procs for 1000 steps with 4000 atoms Performance: 4.132 ns/day, 5.808 hours/ns, 47.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.548 | 20.548 | 20.548 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047265 | 0.047265 | 0.047265 | 0.0 | 0.23 Output | 7.335e-05 | 7.335e-05 | 7.335e-05 | 0.0 | 0.00 Modify | 0.27903 | 0.27903 | 0.27903 | 0.0 | 1.33 Other | | 0.03612 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526638.0 ave 526638 max 526638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526638 Ave neighs/atom = 131.65950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382811248846, Press = -0.7333338508771508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13152.731 -13152.731 -13306.669 -13306.669 297.80371 297.80371 66911.703 66911.703 208.28246 208.28246 19000 -13157.184 -13157.184 -13307.154 -13307.154 290.1284 290.1284 66887.483 66887.483 250.20939 250.20939 Loop time of 20.8132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.151 ns/day, 5.781 hours/ns, 48.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.446 | 20.446 | 20.446 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047554 | 0.047554 | 0.047554 | 0.0 | 0.23 Output | 6.6879e-05 | 6.6879e-05 | 6.6879e-05 | 0.0 | 0.00 Modify | 0.28351 | 0.28351 | 0.28351 | 0.0 | 1.36 Other | | 0.03642 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527902.0 ave 527902 max 527902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527902 Ave neighs/atom = 131.97550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.768263451544, Press = 1.24578445216887 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13157.184 -13157.184 -13307.154 -13307.154 290.1284 290.1284 66887.483 66887.483 250.20939 250.20939 20000 -13152.953 -13152.953 -13305.836 -13305.836 295.7634 295.7634 67055.05 67055.05 -1770.3418 -1770.3418 Loop time of 20.6257 on 1 procs for 1000 steps with 4000 atoms Performance: 4.189 ns/day, 5.729 hours/ns, 48.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.264 | 20.264 | 20.264 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046908 | 0.046908 | 0.046908 | 0.0 | 0.23 Output | 6.7982e-05 | 6.7982e-05 | 6.7982e-05 | 0.0 | 0.00 Modify | 0.27903 | 0.27903 | 0.27903 | 0.0 | 1.35 Other | | 0.03594 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528508.0 ave 528508 max 528508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528508 Ave neighs/atom = 132.12700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730389435049, Press = -0.335215271751293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13152.953 -13152.953 -13305.836 -13305.836 295.7634 295.7634 67055.05 67055.05 -1770.3418 -1770.3418 21000 -13157.751 -13157.751 -13309.298 -13309.298 293.17671 293.17671 66888.423 66888.423 394.31278 394.31278 Loop time of 20.6345 on 1 procs for 1000 steps with 4000 atoms Performance: 4.187 ns/day, 5.732 hours/ns, 48.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.272 | 20.272 | 20.272 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047129 | 0.047129 | 0.047129 | 0.0 | 0.23 Output | 9.4247e-05 | 9.4247e-05 | 9.4247e-05 | 0.0 | 0.00 Modify | 0.27961 | 0.27961 | 0.27961 | 0.0 | 1.36 Other | | 0.03605 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527102.0 ave 527102 max 527102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527102 Ave neighs/atom = 131.77550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.687742698373, Press = -2.45260213866336 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13157.751 -13157.751 -13309.298 -13309.298 293.17671 293.17671 66888.423 66888.423 394.31278 394.31278 22000 -13153.466 -13153.466 -13308.283 -13308.283 299.50483 299.50483 66916.63 66916.63 -139.7368 -139.7368 Loop time of 20.6381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.186 ns/day, 5.733 hours/ns, 48.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.276 | 20.276 | 20.276 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04711 | 0.04711 | 0.04711 | 0.0 | 0.23 Output | 6.6405e-05 | 6.6405e-05 | 6.6405e-05 | 0.0 | 0.00 Modify | 0.27914 | 0.27914 | 0.27914 | 0.0 | 1.35 Other | | 0.03566 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528420.0 ave 528420 max 528420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528420 Ave neighs/atom = 132.10500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.69441431161, Press = -0.323016346895922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13153.466 -13153.466 -13308.283 -13308.283 299.50483 299.50483 66916.63 66916.63 -139.7368 -139.7368 23000 -13152.089 -13152.089 -13303.959 -13303.959 293.80284 293.80284 66944.818 66944.818 -181.30414 -181.30414 Loop time of 20.5785 on 1 procs for 1000 steps with 4000 atoms Performance: 4.199 ns/day, 5.716 hours/ns, 48.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.217 | 20.217 | 20.217 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047125 | 0.047125 | 0.047125 | 0.0 | 0.23 Output | 6.6949e-05 | 6.6949e-05 | 6.6949e-05 | 0.0 | 0.00 Modify | 0.27855 | 0.27855 | 0.27855 | 0.0 | 1.35 Other | | 0.03566 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528150.0 ave 528150 max 528150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528150 Ave neighs/atom = 132.03750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.653477904762, Press = -0.847470409806393 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13152.089 -13152.089 -13303.959 -13303.959 293.80284 293.80284 66944.818 66944.818 -181.30414 -181.30414 24000 -13159.614 -13159.614 -13308.121 -13308.121 287.29522 287.29522 66925.918 66925.918 -212.21961 -212.21961 Loop time of 20.6074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.246 | 20.246 | 20.246 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046757 | 0.046757 | 0.046757 | 0.0 | 0.23 Output | 9.461e-05 | 9.461e-05 | 9.461e-05 | 0.0 | 0.00 Modify | 0.2786 | 0.2786 | 0.2786 | 0.0 | 1.35 Other | | 0.03571 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527798.0 ave 527798 max 527798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527798 Ave neighs/atom = 131.94950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.629728942842, Press = -0.812250185987148 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13159.614 -13159.614 -13308.121 -13308.121 287.29522 287.29522 66925.918 66925.918 -212.21961 -212.21961 25000 -13155.133 -13155.133 -13306.289 -13306.289 292.42207 292.42207 66878.934 66878.934 644.13613 644.13613 Loop time of 20.6284 on 1 procs for 1000 steps with 4000 atoms Performance: 4.188 ns/day, 5.730 hours/ns, 48.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.267 | 20.267 | 20.267 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046964 | 0.046964 | 0.046964 | 0.0 | 0.23 Output | 7.8751e-05 | 7.8751e-05 | 7.8751e-05 | 0.0 | 0.00 Modify | 0.27893 | 0.27893 | 0.27893 | 0.0 | 1.35 Other | | 0.03556 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528096.0 ave 528096 max 528096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528096 Ave neighs/atom = 132.02400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.609944940625, Press = -1.43534973904982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13155.133 -13155.133 -13306.289 -13306.289 292.42207 292.42207 66878.934 66878.934 644.13613 644.13613 26000 -13150.088 -13150.088 -13302.769 -13302.769 295.37083 295.37083 66932.687 66932.687 228.73233 228.73233 Loop time of 20.7599 on 1 procs for 1000 steps with 4000 atoms Performance: 4.162 ns/day, 5.767 hours/ns, 48.170 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.391 | 20.391 | 20.391 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047436 | 0.047436 | 0.047436 | 0.0 | 0.23 Output | 6.7946e-05 | 6.7946e-05 | 6.7946e-05 | 0.0 | 0.00 Modify | 0.28485 | 0.28485 | 0.28485 | 0.0 | 1.37 Other | | 0.03631 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528442.0 ave 528442 max 528442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528442 Ave neighs/atom = 132.11050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.593576573057, Press = 1.41078954363892 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13150.088 -13150.088 -13302.769 -13302.769 295.37083 295.37083 66932.687 66932.687 228.73233 228.73233 27000 -13154.731 -13154.731 -13305.855 -13305.855 292.36079 292.36079 67021.098 67021.098 -1217.6968 -1217.6968 Loop time of 20.5875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.197 ns/day, 5.719 hours/ns, 48.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.225 | 20.225 | 20.225 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046988 | 0.046988 | 0.046988 | 0.0 | 0.23 Output | 9.6486e-05 | 9.6486e-05 | 9.6486e-05 | 0.0 | 0.00 Modify | 0.28025 | 0.28025 | 0.28025 | 0.0 | 1.36 Other | | 0.03557 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527586.0 ave 527586 max 527586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527586 Ave neighs/atom = 131.89650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.637088430964, Press = -0.983791729065782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13154.731 -13154.731 -13305.855 -13305.855 292.36079 292.36079 67021.098 67021.098 -1217.6968 -1217.6968 28000 -13153.087 -13153.087 -13306.288 -13306.288 296.37724 296.37724 66873.154 66873.154 722.16167 722.16167 Loop time of 20.5941 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.721 hours/ns, 48.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.23 | 20.23 | 20.23 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046774 | 0.046774 | 0.046774 | 0.0 | 0.23 Output | 0.00010057 | 0.00010057 | 0.00010057 | 0.0 | 0.00 Modify | 0.28095 | 0.28095 | 0.28095 | 0.0 | 1.36 Other | | 0.03606 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526944.0 ave 526944 max 526944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526944 Ave neighs/atom = 131.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.687537288272, Press = -1.24664010308583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13153.087 -13153.087 -13306.288 -13306.288 296.37724 296.37724 66873.154 66873.154 722.16167 722.16167 29000 -13151.433 -13151.433 -13305.897 -13305.897 298.82054 298.82054 66935.286 66935.286 -16.48373 -16.48373 Loop time of 20.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.163 ns/day, 5.764 hours/ns, 48.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.38 | 20.38 | 20.38 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047872 | 0.047872 | 0.047872 | 0.0 | 0.23 Output | 9.4408e-05 | 9.4408e-05 | 9.4408e-05 | 0.0 | 0.00 Modify | 0.28594 | 0.28594 | 0.28594 | 0.0 | 1.38 Other | | 0.03815 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528162.0 ave 528162 max 528162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528162 Ave neighs/atom = 132.04050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.694675977009, Press = 0.230841166057788 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13151.433 -13151.433 -13305.897 -13305.897 298.82054 298.82054 66935.286 66935.286 -16.48373 -16.48373 30000 -13155.167 -13155.167 -13305.301 -13305.301 290.44459 290.44459 66966.945 66966.945 -399.98737 -399.98737 Loop time of 20.5822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.22 | 20.22 | 20.22 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047157 | 0.047157 | 0.047157 | 0.0 | 0.23 Output | 8.8398e-05 | 8.8398e-05 | 8.8398e-05 | 0.0 | 0.00 Modify | 0.27926 | 0.27926 | 0.27926 | 0.0 | 1.36 Other | | 0.03556 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527684.0 ave 527684 max 527684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527684 Ave neighs/atom = 131.92100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.7265872945, Press = -1.12916355466209 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13155.167 -13155.167 -13305.301 -13305.301 290.44459 290.44459 66966.945 66966.945 -399.98737 -399.98737 31000 -13159.274 -13159.274 -13309.17 -13309.17 289.98446 289.98446 66835.104 66835.104 1044.599 1044.599 Loop time of 20.581 on 1 procs for 1000 steps with 4000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.22 | 20.22 | 20.22 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046726 | 0.046726 | 0.046726 | 0.0 | 0.23 Output | 6.6466e-05 | 6.6466e-05 | 6.6466e-05 | 0.0 | 0.00 Modify | 0.27868 | 0.27868 | 0.27868 | 0.0 | 1.35 Other | | 0.03545 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527326.0 ave 527326 max 527326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527326 Ave neighs/atom = 131.83150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712506847029, Press = -0.261305843404408 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13159.274 -13159.274 -13309.17 -13309.17 289.98446 289.98446 66835.104 66835.104 1044.599 1044.599 32000 -13152.715 -13152.715 -13307.411 -13307.411 299.27022 299.27022 66950.958 66950.958 -340.50464 -340.50464 Loop time of 20.5983 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.722 hours/ns, 48.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.237 | 20.237 | 20.237 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046839 | 0.046839 | 0.046839 | 0.0 | 0.23 Output | 6.7316e-05 | 6.7316e-05 | 6.7316e-05 | 0.0 | 0.00 Modify | 0.27884 | 0.27884 | 0.27884 | 0.0 | 1.35 Other | | 0.03574 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528378.0 ave 528378 max 528378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528378 Ave neighs/atom = 132.09450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.66910074497, Press = 0.269330634203829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13152.715 -13152.715 -13307.411 -13307.411 299.27022 299.27022 66950.958 66950.958 -340.50464 -340.50464 33000 -13155.173 -13155.173 -13306.006 -13306.006 291.79765 291.79765 67002.815 67002.815 -1055.9179 -1055.9179 Loop time of 20.6058 on 1 procs for 1000 steps with 4000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.245 | 20.245 | 20.245 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046767 | 0.046767 | 0.046767 | 0.0 | 0.23 Output | 9.6423e-05 | 9.6423e-05 | 9.6423e-05 | 0.0 | 0.00 Modify | 0.27844 | 0.27844 | 0.27844 | 0.0 | 1.35 Other | | 0.03538 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527652.0 ave 527652 max 527652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527652 Ave neighs/atom = 131.91300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.675627732948, Press = -2.19916638245926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13155.173 -13155.173 -13306.006 -13306.006 291.79765 291.79765 67002.815 67002.815 -1055.9179 -1055.9179 34000 -13154.939 -13154.939 -13306.498 -13306.498 293.20094 293.20094 66771.723 66771.723 2256.8045 2256.8045 Loop time of 20.6595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.298 | 20.298 | 20.298 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046916 | 0.046916 | 0.046916 | 0.0 | 0.23 Output | 7.3891e-05 | 7.3891e-05 | 7.3891e-05 | 0.0 | 0.00 Modify | 0.27874 | 0.27874 | 0.27874 | 0.0 | 1.35 Other | | 0.03543 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527174.0 ave 527174 max 527174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527174 Ave neighs/atom = 131.79350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746951147716, Press = -0.354331687699429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13154.939 -13154.939 -13306.498 -13306.498 293.20094 293.20094 66771.723 66771.723 2256.8045 2256.8045 35000 -13148.085 -13148.085 -13303.961 -13303.961 301.55188 301.55188 66930.114 66930.114 27.533006 27.533006 Loop time of 20.6151 on 1 procs for 1000 steps with 4000 atoms Performance: 4.191 ns/day, 5.726 hours/ns, 48.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.253 | 20.253 | 20.253 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047054 | 0.047054 | 0.047054 | 0.0 | 0.23 Output | 0.00010345 | 0.00010345 | 0.00010345 | 0.0 | 0.00 Modify | 0.27929 | 0.27929 | 0.27929 | 0.0 | 1.35 Other | | 0.03573 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528382.0 ave 528382 max 528382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528382 Ave neighs/atom = 132.09550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803726777901, Press = 0.464566313952596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13148.085 -13148.085 -13303.961 -13303.961 301.55188 301.55188 66930.114 66930.114 27.533006 27.533006 36000 -13157.029 -13157.029 -13307.282 -13307.282 290.67538 290.67538 66986.619 66986.619 -1019.284 -1019.284 Loop time of 20.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.246 | 20.246 | 20.246 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047039 | 0.047039 | 0.047039 | 0.0 | 0.23 Output | 6.8193e-05 | 6.8193e-05 | 6.8193e-05 | 0.0 | 0.00 Modify | 0.27879 | 0.27879 | 0.27879 | 0.0 | 1.35 Other | | 0.03541 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527502.0 ave 527502 max 527502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527502 Ave neighs/atom = 131.87550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835317651847, Press = -0.00389370307282841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13157.029 -13157.029 -13307.282 -13307.282 290.67538 290.67538 66986.619 66986.619 -1019.284 -1019.284 37000 -13153.979 -13153.979 -13304.004 -13304.004 290.23381 290.23381 66917.449 66917.449 164.72997 164.72997 Loop time of 20.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.721 hours/ns, 48.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.235 | 20.235 | 20.235 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046792 | 0.046792 | 0.046792 | 0.0 | 0.23 Output | 8.2354e-05 | 8.2354e-05 | 8.2354e-05 | 0.0 | 0.00 Modify | 0.27878 | 0.27878 | 0.27878 | 0.0 | 1.35 Other | | 0.03547 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528158.0 ave 528158 max 528158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528158 Ave neighs/atom = 132.03950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897647635506, Press = -1.33692803201878 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13153.979 -13153.979 -13304.004 -13304.004 290.23381 290.23381 66917.449 66917.449 164.72997 164.72997 38000 -13148.701 -13148.701 -13304.545 -13304.545 301.49126 301.49126 66929.646 66929.646 54.386933 54.386933 Loop time of 20.6618 on 1 procs for 1000 steps with 4000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.3 | 20.3 | 20.3 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046663 | 0.046663 | 0.046663 | 0.0 | 0.23 Output | 6.692e-05 | 6.692e-05 | 6.692e-05 | 0.0 | 0.00 Modify | 0.27938 | 0.27938 | 0.27938 | 0.0 | 1.35 Other | | 0.03547 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527820.0 ave 527820 max 527820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527820 Ave neighs/atom = 131.95500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923884910973, Press = 0.192292284602574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13148.701 -13148.701 -13304.545 -13304.545 301.49126 301.49126 66929.646 66929.646 54.386933 54.386933 39000 -13156.923 -13156.923 -13305.534 -13305.534 287.49752 287.49752 66902.463 66902.463 377.22271 377.22271 Loop time of 20.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.197 ns/day, 5.718 hours/ns, 48.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.225 | 20.225 | 20.225 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046829 | 0.046829 | 0.046829 | 0.0 | 0.23 Output | 6.6388e-05 | 6.6388e-05 | 6.6388e-05 | 0.0 | 0.00 Modify | 0.27706 | 0.27706 | 0.27706 | 0.0 | 1.35 Other | | 0.03491 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527278.0 ave 527278 max 527278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527278 Ave neighs/atom = 131.81950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950865665146, Press = -0.65217707643697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13156.923 -13156.923 -13305.534 -13305.534 287.49752 287.49752 66902.463 66902.463 377.22271 377.22271 40000 -13155.641 -13155.641 -13305.34 -13305.34 289.60303 289.60303 66876.255 66876.255 557.92442 557.92442 Loop time of 20.3278 on 1 procs for 1000 steps with 4000 atoms Performance: 4.250 ns/day, 5.647 hours/ns, 49.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.98 | 19.98 | 19.98 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045782 | 0.045782 | 0.045782 | 0.0 | 0.23 Output | 7.418e-05 | 7.418e-05 | 7.418e-05 | 0.0 | 0.00 Modify | 0.2684 | 0.2684 | 0.2684 | 0.0 | 1.32 Other | | 0.03312 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528000.0 ave 528000 max 528000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528000 Ave neighs/atom = 132.00000 Neighbor list builds = 0 Dangerous builds = 0 66923.3322116532 LAMMPS calculation completed